USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -146:sc= -0.794 (180deg=-3.08!) USER MOD Single : A 9 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.8!) USER MOD Single : A 12 GLN : amide:sc=-0.00262 K(o=-0.0026,f=-3.4!) USER MOD Single : A 19 THR OG1 : rot -72:sc= 0.47 USER MOD Single : A 21 SER OG : rot 60:sc= 0.449 USER MOD Single : A 22 ASN : amide:sc= -1.17! C(o=-1.2!,f=-2.2!) USER MOD Single : A 28 MET CE :methyl -147:sc= -5.87! (180deg=-8.4!) USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.042 (180deg=-0.372) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 0.201 (180deg=0.199) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 17.649 2.828 2.141 1.00 0.00 C HETATM 2 O1 SIN A 0 18.511 3.316 1.428 1.00 0.00 O HETATM 3 O2 SIN A 0 17.867 2.334 3.235 1.00 0.00 O HETATM 4 C2 SIN A 0 16.200 2.879 1.653 1.00 0.00 C HETATM 5 C3 SIN A 0 16.078 3.903 0.524 1.00 0.00 C HETATM 6 C4 SIN A 0 15.613 5.244 1.095 1.00 0.00 C HETATM 7 O3 SIN A 0 16.105 5.700 2.109 1.00 0.00 O HETATM 0 H32 SIN A 0 17.039 4.023 0.023 1.00 0.00 H new HETATM 0 H31 SIN A 0 15.370 3.550 -0.226 1.00 0.00 H new HETATM 0 H22 SIN A 0 15.889 1.895 1.301 1.00 0.00 H new HETATM 0 H21 SIN A 0 15.537 3.148 2.476 1.00 0.00 H new ATOM 12 N ASP A 1 14.783 5.945 0.374 1.00 0.00 N ATOM 13 CA ASP A 1 13.805 6.846 1.040 1.00 0.00 C ATOM 14 C ASP A 1 12.688 7.193 0.054 1.00 0.00 C ATOM 15 O ASP A 1 11.518 7.104 0.369 1.00 0.00 O ATOM 16 CB ASP A 1 14.510 8.128 1.489 1.00 0.00 C ATOM 17 CG ASP A 1 13.620 8.881 2.480 1.00 0.00 C ATOM 18 OD1 ASP A 1 12.419 8.668 2.446 1.00 0.00 O ATOM 19 OD2 ASP A 1 14.154 9.657 3.254 1.00 0.00 O ATOM 0 H3 ASP A 1 15.545 5.706 1.041 1.00 0.00 H new ATOM 0 HA ASP A 1 13.382 6.346 1.911 1.00 0.00 H new ATOM 0 HB2 ASP A 1 15.466 7.886 1.954 1.00 0.00 H new ATOM 0 HB3 ASP A 1 14.726 8.758 0.626 1.00 0.00 H new ATOM 24 N TRP A 2 13.040 7.586 -1.139 1.00 0.00 N ATOM 25 CA TRP A 2 12.005 7.934 -2.145 1.00 0.00 C ATOM 26 C TRP A 2 11.083 6.738 -2.364 1.00 0.00 C ATOM 27 O TRP A 2 9.915 6.879 -2.666 1.00 0.00 O ATOM 28 CB TRP A 2 12.673 8.262 -3.473 1.00 0.00 C ATOM 29 CG TRP A 2 13.290 7.013 -3.996 1.00 0.00 C ATOM 30 CD1 TRP A 2 14.522 6.592 -3.679 1.00 0.00 C ATOM 31 CD2 TRP A 2 12.718 6.006 -4.878 1.00 0.00 C ATOM 32 NE1 TRP A 2 14.769 5.394 -4.331 1.00 0.00 N ATOM 33 CE2 TRP A 2 13.680 4.992 -5.085 1.00 0.00 C ATOM 34 CE3 TRP A 2 11.473 5.879 -5.521 1.00 0.00 C ATOM 35 CZ2 TRP A 2 13.411 3.891 -5.904 1.00 0.00 C ATOM 36 CZ3 TRP A 2 11.203 4.776 -6.343 1.00 0.00 C ATOM 37 CH2 TRP A 2 12.171 3.785 -6.535 1.00 0.00 C ATOM 0 H TRP A 2 14.004 7.681 -1.459 1.00 0.00 H new ATOM 0 HA TRP A 2 11.437 8.791 -1.784 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.942 8.652 -4.181 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.430 9.034 -3.339 1.00 0.00 H new ATOM 0 HD1 TRP A 2 15.211 7.103 -3.022 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.644 4.874 -4.264 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.718 6.638 -5.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.160 3.126 -6.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.243 4.691 -6.830 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.959 2.938 -7.171 1.00 0.00 H new ATOM 48 N LEU A 3 11.621 5.558 -2.243 1.00 0.00 N ATOM 49 CA LEU A 3 10.819 4.341 -2.467 1.00 0.00 C ATOM 50 C LEU A 3 9.641 4.320 -1.491 1.00 0.00 C ATOM 51 O LEU A 3 8.569 3.849 -1.811 1.00 0.00 O ATOM 52 CB LEU A 3 11.730 3.132 -2.261 1.00 0.00 C ATOM 53 CG LEU A 3 10.894 1.896 -1.988 1.00 0.00 C ATOM 54 CD1 LEU A 3 9.811 1.766 -3.058 1.00 0.00 C ATOM 55 CD2 LEU A 3 11.796 0.664 -2.020 1.00 0.00 C ATOM 0 H LEU A 3 12.596 5.390 -1.995 1.00 0.00 H new ATOM 0 HA LEU A 3 10.414 4.319 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.347 2.976 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.408 3.314 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 3 10.423 1.980 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.210 0.878 -2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.171 2.648 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.278 1.679 -4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.201 -0.228 -1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 3 12.263 0.580 -3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.569 0.759 -1.257 1.00 0.00 H new ATOM 67 N LYS A 4 9.816 4.844 -0.311 1.00 0.00 N ATOM 68 CA LYS A 4 8.683 4.863 0.651 1.00 0.00 C ATOM 69 C LYS A 4 7.485 5.501 -0.046 1.00 0.00 C ATOM 70 O LYS A 4 6.353 5.102 0.143 1.00 0.00 O ATOM 71 CB LYS A 4 9.065 5.683 1.885 1.00 0.00 C ATOM 72 CG LYS A 4 10.255 5.025 2.587 1.00 0.00 C ATOM 73 CD LYS A 4 9.911 4.782 4.057 1.00 0.00 C ATOM 74 CE LYS A 4 10.873 5.573 4.945 1.00 0.00 C ATOM 75 NZ LYS A 4 12.256 5.458 4.403 1.00 0.00 N ATOM 0 H LYS A 4 10.686 5.256 0.026 1.00 0.00 H new ATOM 0 HA LYS A 4 8.439 3.850 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.319 6.702 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.218 5.749 2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.502 4.082 2.100 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.135 5.664 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.883 5.086 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.979 3.719 4.286 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.572 6.620 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.838 5.193 5.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.937 5.453 5.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.344 4.574 3.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.453 6.267 3.780 1.00 0.00 H new ATOM 89 N ALA A 5 7.735 6.482 -0.871 1.00 0.00 N ATOM 90 CA ALA A 5 6.624 7.141 -1.607 1.00 0.00 C ATOM 91 C ALA A 5 6.041 6.146 -2.612 1.00 0.00 C ATOM 92 O ALA A 5 4.848 6.095 -2.830 1.00 0.00 O ATOM 93 CB ALA A 5 7.163 8.367 -2.349 1.00 0.00 C ATOM 0 H ALA A 5 8.664 6.855 -1.066 1.00 0.00 H new ATOM 0 HA ALA A 5 5.849 7.457 -0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.350 8.852 -2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.590 9.068 -1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.933 8.056 -3.055 1.00 0.00 H new ATOM 99 N ARG A 6 6.876 5.343 -3.219 1.00 0.00 N ATOM 100 CA ARG A 6 6.371 4.341 -4.200 1.00 0.00 C ATOM 101 C ARG A 6 5.209 3.573 -3.568 1.00 0.00 C ATOM 102 O ARG A 6 4.213 3.293 -4.203 1.00 0.00 O ATOM 103 CB ARG A 6 7.487 3.349 -4.545 1.00 0.00 C ATOM 104 CG ARG A 6 8.512 4.002 -5.477 1.00 0.00 C ATOM 105 CD ARG A 6 8.150 3.691 -6.931 1.00 0.00 C ATOM 106 NE ARG A 6 6.668 3.697 -7.090 1.00 0.00 N ATOM 107 CZ ARG A 6 6.123 4.328 -8.093 1.00 0.00 C ATOM 108 NH1 ARG A 6 6.374 5.595 -8.280 1.00 0.00 N ATOM 109 NH2 ARG A 6 5.325 3.693 -8.908 1.00 0.00 N ATOM 0 H ARG A 6 7.886 5.339 -3.077 1.00 0.00 H new ATOM 0 HA ARG A 6 6.042 4.851 -5.105 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.978 3.013 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.063 2.466 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.529 5.080 -5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.512 3.631 -5.253 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.600 4.430 -7.594 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.553 2.719 -7.217 1.00 0.00 H new ATOM 0 HE ARG A 6 6.080 3.208 -6.415 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.996 6.091 -7.642 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.948 6.089 -9.064 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.128 2.703 -8.760 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.899 4.187 -9.692 1.00 0.00 H new ATOM 123 N VAL A 7 5.342 3.222 -2.317 1.00 0.00 N ATOM 124 CA VAL A 7 4.264 2.462 -1.631 1.00 0.00 C ATOM 125 C VAL A 7 3.096 3.392 -1.299 1.00 0.00 C ATOM 126 O VAL A 7 1.947 3.006 -1.366 1.00 0.00 O ATOM 127 CB VAL A 7 4.813 1.863 -0.335 1.00 0.00 C ATOM 128 CG1 VAL A 7 3.731 1.013 0.333 1.00 0.00 C ATOM 129 CG2 VAL A 7 6.027 0.986 -0.651 1.00 0.00 C ATOM 0 H VAL A 7 6.157 3.431 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 7 3.914 1.667 -2.290 1.00 0.00 H new ATOM 0 HB VAL A 7 5.111 2.667 0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.122 0.586 1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.866 1.637 0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.432 0.209 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.418 0.559 0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.730 0.182 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.799 1.591 -1.126 1.00 0.00 H new ATOM 139 N GLU A 8 3.378 4.613 -0.934 1.00 0.00 N ATOM 140 CA GLU A 8 2.278 5.557 -0.591 1.00 0.00 C ATOM 141 C GLU A 8 1.329 5.689 -1.781 1.00 0.00 C ATOM 142 O GLU A 8 0.155 5.392 -1.689 1.00 0.00 O ATOM 143 CB GLU A 8 2.867 6.927 -0.253 1.00 0.00 C ATOM 144 CG GLU A 8 2.327 7.396 1.099 1.00 0.00 C ATOM 145 CD GLU A 8 1.481 8.656 0.902 1.00 0.00 C ATOM 146 OE1 GLU A 8 0.819 8.748 -0.118 1.00 0.00 O ATOM 147 OE2 GLU A 8 1.510 9.507 1.776 1.00 0.00 O ATOM 0 H GLU A 8 4.320 4.996 -0.859 1.00 0.00 H new ATOM 0 HA GLU A 8 1.729 5.176 0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.955 6.869 -0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.609 7.647 -1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.726 6.609 1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.152 7.602 1.780 1.00 0.00 H new ATOM 154 N GLN A 9 1.830 6.133 -2.898 1.00 0.00 N ATOM 155 CA GLN A 9 0.959 6.285 -4.095 1.00 0.00 C ATOM 156 C GLN A 9 0.280 4.950 -4.401 1.00 0.00 C ATOM 157 O GLN A 9 -0.759 4.899 -5.029 1.00 0.00 O ATOM 158 CB GLN A 9 1.807 6.714 -5.294 1.00 0.00 C ATOM 159 CG GLN A 9 2.941 5.708 -5.505 1.00 0.00 C ATOM 160 CD GLN A 9 3.238 5.581 -7.000 1.00 0.00 C ATOM 161 OE1 GLN A 9 3.967 6.379 -7.556 1.00 0.00 O ATOM 162 NE2 GLN A 9 2.701 4.605 -7.679 1.00 0.00 N ATOM 0 H GLN A 9 2.806 6.397 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 9 0.201 7.043 -3.899 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.187 6.772 -6.189 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.217 7.710 -5.125 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.834 6.034 -4.972 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.662 4.737 -5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.089 3.935 -7.212 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.893 4.512 -8.676 1.00 0.00 H new ATOM 171 N GLU A 10 0.861 3.867 -3.965 1.00 0.00 N ATOM 172 CA GLU A 10 0.255 2.536 -4.231 1.00 0.00 C ATOM 173 C GLU A 10 -1.039 2.388 -3.425 1.00 0.00 C ATOM 174 O GLU A 10 -2.107 2.212 -3.977 1.00 0.00 O ATOM 175 CB GLU A 10 1.237 1.436 -3.823 1.00 0.00 C ATOM 176 CG GLU A 10 1.097 0.246 -4.776 1.00 0.00 C ATOM 177 CD GLU A 10 1.702 -1.001 -4.128 1.00 0.00 C ATOM 178 OE1 GLU A 10 2.907 -1.019 -3.936 1.00 0.00 O ATOM 179 OE2 GLU A 10 0.951 -1.917 -3.837 1.00 0.00 O ATOM 0 H GLU A 10 1.732 3.848 -3.434 1.00 0.00 H new ATOM 0 HA GLU A 10 0.031 2.449 -5.294 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.258 1.818 -3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.040 1.120 -2.799 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.046 0.074 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.601 0.460 -5.718 1.00 0.00 H new ATOM 186 N LEU A 11 -0.952 2.453 -2.124 1.00 0.00 N ATOM 187 CA LEU A 11 -2.173 2.310 -1.289 1.00 0.00 C ATOM 188 C LEU A 11 -2.947 3.630 -1.268 1.00 0.00 C ATOM 189 O LEU A 11 -3.933 3.769 -0.573 1.00 0.00 O ATOM 190 CB LEU A 11 -1.778 1.931 0.132 1.00 0.00 C ATOM 191 CG LEU A 11 -0.843 3.003 0.634 1.00 0.00 C ATOM 192 CD1 LEU A 11 -1.460 3.707 1.844 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.501 2.383 1.023 1.00 0.00 C ATOM 0 H LEU A 11 -0.086 2.599 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.805 1.530 -1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.659 1.859 0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.291 0.956 0.149 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.682 3.733 -0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.779 4.480 2.201 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.407 4.163 1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.633 2.981 2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.171 3.163 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.347 1.644 1.809 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.944 1.899 0.153 1.00 0.00 H new ATOM 205 N GLN A 12 -2.509 4.600 -2.023 1.00 0.00 N ATOM 206 CA GLN A 12 -3.224 5.907 -2.040 1.00 0.00 C ATOM 207 C GLN A 12 -4.607 5.724 -2.667 1.00 0.00 C ATOM 208 O GLN A 12 -5.621 5.908 -2.024 1.00 0.00 O ATOM 209 CB GLN A 12 -2.423 6.917 -2.864 1.00 0.00 C ATOM 210 CG GLN A 12 -3.128 8.275 -2.832 1.00 0.00 C ATOM 211 CD GLN A 12 -2.475 9.215 -3.847 1.00 0.00 C ATOM 212 OE1 GLN A 12 -1.513 8.854 -4.496 1.00 0.00 O ATOM 213 NE2 GLN A 12 -2.961 10.414 -4.013 1.00 0.00 N ATOM 0 H GLN A 12 -1.689 4.544 -2.627 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.332 6.274 -1.019 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.413 7.010 -2.464 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.327 6.569 -3.893 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.186 8.152 -3.063 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.067 8.704 -1.832 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.768 10.717 -3.468 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.534 11.049 -4.688 1.00 0.00 H new ATOM 222 N ALA A 13 -4.656 5.369 -3.921 1.00 0.00 N ATOM 223 CA ALA A 13 -5.968 5.180 -4.593 1.00 0.00 C ATOM 224 C ALA A 13 -6.581 3.842 -4.168 1.00 0.00 C ATOM 225 O ALA A 13 -7.757 3.601 -4.357 1.00 0.00 O ATOM 226 CB ALA A 13 -5.756 5.186 -6.106 1.00 0.00 C ATOM 0 H ALA A 13 -3.840 5.202 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.644 5.987 -4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.714 5.048 -6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.322 6.139 -6.409 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.081 4.376 -6.382 1.00 0.00 H new ATOM 232 N LEU A 14 -5.795 2.969 -3.599 1.00 0.00 N ATOM 233 CA LEU A 14 -6.337 1.648 -3.168 1.00 0.00 C ATOM 234 C LEU A 14 -7.335 1.851 -2.026 1.00 0.00 C ATOM 235 O LEU A 14 -8.364 1.207 -1.968 1.00 0.00 O ATOM 236 CB LEU A 14 -5.188 0.756 -2.691 1.00 0.00 C ATOM 237 CG LEU A 14 -5.453 -0.692 -3.111 1.00 0.00 C ATOM 238 CD1 LEU A 14 -6.698 -1.214 -2.392 1.00 0.00 C ATOM 239 CD2 LEU A 14 -5.674 -0.752 -4.624 1.00 0.00 C ATOM 0 H LEU A 14 -4.802 3.113 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.842 1.172 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.246 1.102 -3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.091 0.819 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.595 -1.310 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.886 -2.245 -2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.540 -1.172 -1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.557 -0.597 -2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.863 -1.783 -4.924 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.531 -0.134 -4.891 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.786 -0.382 -5.136 1.00 0.00 H new ATOM 251 N GLU A 15 -7.042 2.740 -1.117 1.00 0.00 N ATOM 252 CA GLU A 15 -7.979 2.979 0.017 1.00 0.00 C ATOM 253 C GLU A 15 -8.949 4.104 -0.352 1.00 0.00 C ATOM 254 O GLU A 15 -10.133 4.026 -0.091 1.00 0.00 O ATOM 255 CB GLU A 15 -7.185 3.380 1.262 1.00 0.00 C ATOM 256 CG GLU A 15 -8.134 3.508 2.455 1.00 0.00 C ATOM 257 CD GLU A 15 -7.765 4.747 3.271 1.00 0.00 C ATOM 258 OE1 GLU A 15 -6.618 4.847 3.673 1.00 0.00 O ATOM 259 OE2 GLU A 15 -8.636 5.576 3.480 1.00 0.00 O ATOM 0 H GLU A 15 -6.196 3.310 -1.110 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.539 2.067 0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.418 2.635 1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.671 4.326 1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.164 3.583 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.072 2.617 3.079 1.00 0.00 H new ATOM 266 N ALA A 16 -8.457 5.149 -0.960 1.00 0.00 N ATOM 267 CA ALA A 16 -9.353 6.275 -1.346 1.00 0.00 C ATOM 268 C ALA A 16 -10.489 5.744 -2.223 1.00 0.00 C ATOM 269 O ALA A 16 -11.648 6.029 -1.995 1.00 0.00 O ATOM 270 CB ALA A 16 -8.553 7.318 -2.128 1.00 0.00 C ATOM 0 H ALA A 16 -7.475 5.271 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.769 6.733 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.208 8.142 -2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.742 7.696 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.138 6.860 -3.026 1.00 0.00 H new ATOM 276 N ARG A 17 -10.165 4.972 -3.224 1.00 0.00 N ATOM 277 CA ARG A 17 -11.226 4.423 -4.114 1.00 0.00 C ATOM 278 C ARG A 17 -10.947 2.943 -4.387 1.00 0.00 C ATOM 279 O ARG A 17 -10.637 2.554 -5.496 1.00 0.00 O ATOM 280 CB ARG A 17 -11.234 5.196 -5.434 1.00 0.00 C ATOM 281 CG ARG A 17 -11.049 6.687 -5.151 1.00 0.00 C ATOM 282 CD ARG A 17 -10.851 7.436 -6.470 1.00 0.00 C ATOM 283 NE ARG A 17 -9.542 8.147 -6.448 1.00 0.00 N ATOM 284 CZ ARG A 17 -9.507 9.451 -6.481 1.00 0.00 C ATOM 285 NH1 ARG A 17 -10.367 10.107 -7.210 1.00 0.00 N ATOM 286 NH2 ARG A 17 -8.613 10.098 -5.784 1.00 0.00 N ATOM 0 H ARG A 17 -9.212 4.698 -3.464 1.00 0.00 H new ATOM 0 HA ARG A 17 -12.197 4.525 -3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.436 4.836 -6.084 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -12.174 5.028 -5.961 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.920 7.079 -4.625 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.188 6.840 -4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.883 6.737 -7.306 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.661 8.149 -6.620 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.673 7.614 -6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.066 9.601 -7.754 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.341 11.126 -7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.942 9.584 -5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.586 11.117 -5.810 1.00 0.00 H new ATOM 300 N GLY A 18 -11.054 2.115 -3.384 1.00 0.00 N ATOM 301 CA GLY A 18 -10.795 0.662 -3.587 1.00 0.00 C ATOM 302 C GLY A 18 -12.122 -0.073 -3.781 1.00 0.00 C ATOM 303 O GLY A 18 -12.199 -1.277 -3.635 1.00 0.00 O ATOM 0 H GLY A 18 -11.309 2.382 -2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.155 0.514 -4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.264 0.253 -2.728 1.00 0.00 H new ATOM 307 N THR A 19 -13.164 0.644 -4.112 1.00 0.00 N ATOM 308 CA THR A 19 -14.493 -0.003 -4.320 1.00 0.00 C ATOM 309 C THR A 19 -14.710 -1.094 -3.270 1.00 0.00 C ATOM 310 O THR A 19 -14.632 -2.272 -3.560 1.00 0.00 O ATOM 311 CB THR A 19 -14.551 -0.622 -5.720 1.00 0.00 C ATOM 312 OG1 THR A 19 -15.723 -1.418 -5.833 1.00 0.00 O ATOM 313 CG2 THR A 19 -13.316 -1.496 -5.953 1.00 0.00 C ATOM 0 H THR A 19 -13.151 1.655 -4.248 1.00 0.00 H new ATOM 0 HA THR A 19 -15.275 0.750 -4.223 1.00 0.00 H new ATOM 0 HB THR A 19 -14.573 0.173 -6.466 1.00 0.00 H new ATOM 0 HG1 THR A 19 -15.617 -2.234 -5.300 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.363 -1.934 -6.950 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.417 -0.886 -5.866 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.288 -2.292 -5.209 1.00 0.00 H new ATOM 321 N ASP A 20 -14.980 -0.714 -2.052 1.00 0.00 N ATOM 322 CA ASP A 20 -15.198 -1.732 -0.986 1.00 0.00 C ATOM 323 C ASP A 20 -13.851 -2.321 -0.565 1.00 0.00 C ATOM 324 O ASP A 20 -13.655 -3.520 -0.580 1.00 0.00 O ATOM 325 CB ASP A 20 -16.097 -2.848 -1.523 1.00 0.00 C ATOM 326 CG ASP A 20 -17.066 -3.296 -0.427 1.00 0.00 C ATOM 327 OD1 ASP A 20 -18.077 -2.636 -0.251 1.00 0.00 O ATOM 328 OD2 ASP A 20 -16.780 -4.293 0.218 1.00 0.00 O ATOM 0 H ASP A 20 -15.059 0.257 -1.749 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.676 -1.263 -0.126 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -16.652 -2.495 -2.392 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.490 -3.691 -1.853 1.00 0.00 H new ATOM 333 N SER A 21 -12.920 -1.487 -0.192 1.00 0.00 N ATOM 334 CA SER A 21 -11.590 -1.995 0.226 1.00 0.00 C ATOM 335 C SER A 21 -11.299 -1.557 1.663 1.00 0.00 C ATOM 336 O SER A 21 -10.162 -1.514 2.089 1.00 0.00 O ATOM 337 CB SER A 21 -10.513 -1.436 -0.705 1.00 0.00 C ATOM 338 OG SER A 21 -10.569 -2.117 -1.952 1.00 0.00 O ATOM 0 H SER A 21 -13.027 -0.473 -0.160 1.00 0.00 H new ATOM 0 HA SER A 21 -11.588 -3.084 0.173 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.665 -0.367 -0.854 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.528 -1.558 -0.255 1.00 0.00 H new ATOM 0 HG SER A 21 -11.454 -1.991 -2.354 1.00 0.00 H new ATOM 344 N ASN A 22 -12.315 -1.231 2.415 1.00 0.00 N ATOM 345 CA ASN A 22 -12.088 -0.796 3.822 1.00 0.00 C ATOM 346 C ASN A 22 -12.055 -2.015 4.739 1.00 0.00 C ATOM 347 O ASN A 22 -12.119 -1.906 5.947 1.00 0.00 O ATOM 348 CB ASN A 22 -13.216 0.133 4.256 1.00 0.00 C ATOM 349 CG ASN A 22 -14.531 -0.648 4.301 1.00 0.00 C ATOM 350 OD1 ASN A 22 -14.681 -1.563 5.085 1.00 0.00 O ATOM 351 ND2 ASN A 22 -15.496 -0.321 3.486 1.00 0.00 N ATOM 0 H ASN A 22 -13.290 -1.247 2.116 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.136 -0.269 3.886 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.997 0.555 5.237 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.301 0.969 3.562 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -16.377 -0.834 3.507 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -15.369 0.448 2.828 1.00 0.00 H new ATOM 358 N ALA A 23 -11.952 -3.172 4.166 1.00 0.00 N ATOM 359 CA ALA A 23 -11.910 -4.414 4.980 1.00 0.00 C ATOM 360 C ALA A 23 -10.632 -5.190 4.656 1.00 0.00 C ATOM 361 O ALA A 23 -9.938 -5.659 5.536 1.00 0.00 O ATOM 362 CB ALA A 23 -13.128 -5.277 4.651 1.00 0.00 C ATOM 0 H ALA A 23 -11.894 -3.315 3.158 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.921 -4.158 6.039 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.099 -6.189 5.247 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -14.039 -4.723 4.879 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.116 -5.535 3.592 1.00 0.00 H new ATOM 368 N GLU A 24 -10.317 -5.329 3.397 1.00 0.00 N ATOM 369 CA GLU A 24 -9.089 -6.072 3.013 1.00 0.00 C ATOM 370 C GLU A 24 -7.859 -5.191 3.253 1.00 0.00 C ATOM 371 O GLU A 24 -6.742 -5.584 2.982 1.00 0.00 O ATOM 372 CB GLU A 24 -9.165 -6.448 1.531 1.00 0.00 C ATOM 373 CG GLU A 24 -9.235 -5.176 0.684 1.00 0.00 C ATOM 374 CD GLU A 24 -10.277 -5.355 -0.422 1.00 0.00 C ATOM 375 OE1 GLU A 24 -11.040 -6.304 -0.343 1.00 0.00 O ATOM 376 OE2 GLU A 24 -10.295 -4.540 -1.330 1.00 0.00 O ATOM 0 H GLU A 24 -10.860 -4.958 2.618 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.009 -6.977 3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.292 -7.037 1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.042 -7.069 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.497 -4.323 1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.259 -4.963 0.248 1.00 0.00 H new ATOM 383 N LEU A 25 -8.055 -4.002 3.756 1.00 0.00 N ATOM 384 CA LEU A 25 -6.896 -3.099 4.008 1.00 0.00 C ATOM 385 C LEU A 25 -5.885 -3.800 4.918 1.00 0.00 C ATOM 386 O LEU A 25 -4.726 -3.439 4.966 1.00 0.00 O ATOM 387 CB LEU A 25 -7.389 -1.819 4.685 1.00 0.00 C ATOM 388 CG LEU A 25 -7.402 -0.678 3.668 1.00 0.00 C ATOM 389 CD1 LEU A 25 -8.639 0.193 3.892 1.00 0.00 C ATOM 390 CD2 LEU A 25 -6.141 0.172 3.843 1.00 0.00 C ATOM 0 H LEU A 25 -8.967 -3.617 4.003 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.417 -2.851 3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.390 -1.971 5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.741 -1.566 5.524 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.428 -1.090 2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.648 1.006 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.537 -0.412 3.769 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.615 0.606 4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.148 0.987 3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.117 0.584 4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.259 -0.448 3.683 1.00 0.00 H new ATOM 402 N ARG A 26 -6.313 -4.798 5.639 1.00 0.00 N ATOM 403 CA ARG A 26 -5.375 -5.519 6.545 1.00 0.00 C ATOM 404 C ARG A 26 -4.347 -6.287 5.710 1.00 0.00 C ATOM 405 O ARG A 26 -3.156 -6.183 5.926 1.00 0.00 O ATOM 406 CB ARG A 26 -6.163 -6.503 7.414 1.00 0.00 C ATOM 407 CG ARG A 26 -6.083 -6.069 8.879 1.00 0.00 C ATOM 408 CD ARG A 26 -7.261 -5.149 9.205 1.00 0.00 C ATOM 409 NE ARG A 26 -6.774 -3.978 9.988 1.00 0.00 N ATOM 410 CZ ARG A 26 -7.090 -2.768 9.616 1.00 0.00 C ATOM 411 NH1 ARG A 26 -8.194 -2.555 8.955 1.00 0.00 N ATOM 412 NH2 ARG A 26 -6.302 -1.769 9.908 1.00 0.00 N ATOM 0 H ARG A 26 -7.272 -5.146 5.640 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.861 -4.800 7.183 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.203 -6.538 7.090 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.760 -7.509 7.299 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.100 -6.943 9.530 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.142 -5.552 9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.739 -4.812 8.285 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.015 -5.693 9.774 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.194 -4.123 10.814 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.811 -3.335 8.728 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.440 -1.609 8.665 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.440 -1.935 10.427 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.549 -0.823 9.617 1.00 0.00 H new ATOM 426 N ALA A 27 -4.798 -7.060 4.761 1.00 0.00 N ATOM 427 CA ALA A 27 -3.849 -7.837 3.915 1.00 0.00 C ATOM 428 C ALA A 27 -2.806 -6.895 3.310 1.00 0.00 C ATOM 429 O ALA A 27 -1.703 -7.296 2.995 1.00 0.00 O ATOM 430 CB ALA A 27 -4.619 -8.533 2.791 1.00 0.00 C ATOM 0 H ALA A 27 -5.784 -7.187 4.535 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.347 -8.584 4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.925 -9.101 2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.359 -9.209 3.221 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.123 -7.786 2.178 1.00 0.00 H new ATOM 436 N MET A 28 -3.144 -5.646 3.141 1.00 0.00 N ATOM 437 CA MET A 28 -2.171 -4.683 2.553 1.00 0.00 C ATOM 438 C MET A 28 -0.991 -4.495 3.510 1.00 0.00 C ATOM 439 O MET A 28 0.151 -4.432 3.099 1.00 0.00 O ATOM 440 CB MET A 28 -2.863 -3.337 2.326 1.00 0.00 C ATOM 441 CG MET A 28 -2.453 -2.774 0.964 1.00 0.00 C ATOM 442 SD MET A 28 -3.786 -3.048 -0.229 1.00 0.00 S ATOM 443 CE MET A 28 -4.668 -1.493 0.055 1.00 0.00 C ATOM 0 H MET A 28 -4.052 -5.251 3.385 1.00 0.00 H new ATOM 0 HA MET A 28 -1.806 -5.071 1.602 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.945 -3.461 2.369 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.590 -2.638 3.117 1.00 0.00 H new ATOM 0 HG2 MET A 28 -2.240 -1.708 1.048 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.538 -3.256 0.620 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.738 -1.652 -0.079 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.477 -1.147 1.071 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.321 -0.743 -0.656 1.00 0.00 H new ATOM 453 N GLU A 29 -1.258 -4.401 4.784 1.00 0.00 N ATOM 454 CA GLU A 29 -0.154 -4.214 5.768 1.00 0.00 C ATOM 455 C GLU A 29 0.895 -5.313 5.584 1.00 0.00 C ATOM 456 O GLU A 29 2.082 -5.078 5.701 1.00 0.00 O ATOM 457 CB GLU A 29 -0.722 -4.288 7.188 1.00 0.00 C ATOM 458 CG GLU A 29 -0.527 -2.942 7.890 1.00 0.00 C ATOM 459 CD GLU A 29 -1.640 -2.736 8.919 1.00 0.00 C ATOM 460 OE1 GLU A 29 -2.476 -3.615 9.043 1.00 0.00 O ATOM 461 OE2 GLU A 29 -1.637 -1.701 9.565 1.00 0.00 O ATOM 0 H GLU A 29 -2.194 -4.446 5.186 1.00 0.00 H new ATOM 0 HA GLU A 29 0.311 -3.241 5.608 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.782 -4.542 7.154 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.223 -5.078 7.749 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.446 -2.914 8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.539 -2.134 7.159 1.00 0.00 H new ATOM 468 N ALA A 30 0.468 -6.514 5.307 1.00 0.00 N ATOM 469 CA ALA A 30 1.433 -7.630 5.125 1.00 0.00 C ATOM 470 C ALA A 30 2.315 -7.366 3.902 1.00 0.00 C ATOM 471 O ALA A 30 3.524 -7.284 4.002 1.00 0.00 O ATOM 472 CB ALA A 30 0.658 -8.932 4.925 1.00 0.00 C ATOM 0 H ALA A 30 -0.513 -6.770 5.199 1.00 0.00 H new ATOM 0 HA ALA A 30 2.067 -7.708 6.008 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.359 -9.756 4.791 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.036 -9.123 5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.025 -8.847 4.042 1.00 0.00 H new ATOM 478 N LYS A 31 1.722 -7.243 2.746 1.00 0.00 N ATOM 479 CA LYS A 31 2.523 -6.998 1.516 1.00 0.00 C ATOM 480 C LYS A 31 3.141 -5.598 1.558 1.00 0.00 C ATOM 481 O LYS A 31 3.902 -5.222 0.689 1.00 0.00 O ATOM 482 CB LYS A 31 1.616 -7.116 0.290 1.00 0.00 C ATOM 483 CG LYS A 31 1.378 -8.593 -0.028 1.00 0.00 C ATOM 484 CD LYS A 31 -0.024 -8.772 -0.614 1.00 0.00 C ATOM 485 CE LYS A 31 -0.404 -10.253 -0.580 1.00 0.00 C ATOM 486 NZ LYS A 31 -0.692 -10.659 0.825 1.00 0.00 N ATOM 0 H LYS A 31 0.714 -7.302 2.601 1.00 0.00 H new ATOM 0 HA LYS A 31 3.322 -7.737 1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.666 -6.616 0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.075 -6.618 -0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.127 -8.948 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.484 -9.192 0.876 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.746 -8.187 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.052 -8.402 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.278 -10.430 -1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.407 -10.857 -0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.304 -11.500 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.200 -10.880 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.173 -9.881 1.319 1.00 0.00 H new ATOM 500 N LEU A 32 2.817 -4.817 2.553 1.00 0.00 N ATOM 501 CA LEU A 32 3.385 -3.445 2.632 1.00 0.00 C ATOM 502 C LEU A 32 4.850 -3.508 3.073 1.00 0.00 C ATOM 503 O LEU A 32 5.750 -3.287 2.290 1.00 0.00 O ATOM 504 CB LEU A 32 2.585 -2.613 3.636 1.00 0.00 C ATOM 505 CG LEU A 32 2.928 -1.133 3.453 1.00 0.00 C ATOM 506 CD1 LEU A 32 1.702 -0.280 3.784 1.00 0.00 C ATOM 507 CD2 LEU A 32 4.077 -0.758 4.391 1.00 0.00 C ATOM 0 H LEU A 32 2.185 -5.071 3.312 1.00 0.00 H new ATOM 0 HA LEU A 32 3.328 -2.981 1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.517 -2.772 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.816 -2.929 4.653 1.00 0.00 H new ATOM 0 HG LEU A 32 3.227 -0.954 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.946 0.774 3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.882 -0.548 3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.403 -0.458 4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.323 0.296 4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.777 -0.937 5.424 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.951 -1.366 4.157 1.00 0.00 H new ATOM 519 N LYS A 33 5.097 -3.794 4.323 1.00 0.00 N ATOM 520 CA LYS A 33 6.503 -3.855 4.811 1.00 0.00 C ATOM 521 C LYS A 33 7.234 -5.031 4.157 1.00 0.00 C ATOM 522 O LYS A 33 8.431 -5.180 4.295 1.00 0.00 O ATOM 523 CB LYS A 33 6.509 -4.036 6.330 1.00 0.00 C ATOM 524 CG LYS A 33 7.015 -2.753 6.994 1.00 0.00 C ATOM 525 CD LYS A 33 8.096 -3.101 8.020 1.00 0.00 C ATOM 526 CE LYS A 33 9.475 -2.796 7.433 1.00 0.00 C ATOM 527 NZ LYS A 33 10.026 -4.026 6.796 1.00 0.00 N ATOM 0 H LYS A 33 4.385 -3.988 5.027 1.00 0.00 H new ATOM 0 HA LYS A 33 7.011 -2.927 4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.505 -4.269 6.683 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.147 -4.876 6.604 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.418 -2.076 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.190 -2.233 7.481 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.943 -2.527 8.934 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.029 -4.155 8.291 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.400 -1.995 6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.147 -2.447 8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.985 -3.834 6.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.064 -4.793 7.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.415 -4.311 6.004 1.00 0.00 H new ATOM 541 N ALA A 34 6.526 -5.869 3.452 1.00 0.00 N ATOM 542 CA ALA A 34 7.187 -7.032 2.800 1.00 0.00 C ATOM 543 C ALA A 34 7.731 -6.620 1.430 1.00 0.00 C ATOM 544 O ALA A 34 8.839 -6.960 1.064 1.00 0.00 O ATOM 545 CB ALA A 34 6.170 -8.160 2.626 1.00 0.00 C ATOM 0 H ALA A 34 5.520 -5.798 3.300 1.00 0.00 H new ATOM 0 HA ALA A 34 8.012 -7.374 3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.651 -9.013 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.787 -8.458 3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.345 -7.813 2.003 1.00 0.00 H new ATOM 551 N GLU A 35 6.959 -5.898 0.665 1.00 0.00 N ATOM 552 CA GLU A 35 7.430 -5.474 -0.684 1.00 0.00 C ATOM 553 C GLU A 35 8.335 -4.246 -0.559 1.00 0.00 C ATOM 554 O GLU A 35 9.211 -4.025 -1.371 1.00 0.00 O ATOM 555 CB GLU A 35 6.221 -5.127 -1.555 1.00 0.00 C ATOM 556 CG GLU A 35 6.442 -5.658 -2.972 1.00 0.00 C ATOM 557 CD GLU A 35 5.393 -5.060 -3.911 1.00 0.00 C ATOM 558 OE1 GLU A 35 4.312 -4.750 -3.438 1.00 0.00 O ATOM 559 OE2 GLU A 35 5.689 -4.922 -5.086 1.00 0.00 O ATOM 0 H GLU A 35 6.022 -5.583 0.916 1.00 0.00 H new ATOM 0 HA GLU A 35 7.993 -6.288 -1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.317 -5.562 -1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.075 -4.047 -1.579 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.443 -5.399 -3.316 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.374 -6.746 -2.979 1.00 0.00 H new ATOM 566 N ILE A 36 8.127 -3.443 0.447 1.00 0.00 N ATOM 567 CA ILE A 36 8.968 -2.230 0.620 1.00 0.00 C ATOM 568 C ILE A 36 10.332 -2.626 1.189 1.00 0.00 C ATOM 569 O ILE A 36 11.345 -2.036 0.868 1.00 0.00 O ATOM 570 CB ILE A 36 8.268 -1.259 1.575 1.00 0.00 C ATOM 571 CG1 ILE A 36 8.911 0.125 1.454 1.00 0.00 C ATOM 572 CG2 ILE A 36 8.403 -1.759 3.015 1.00 0.00 C ATOM 573 CD1 ILE A 36 8.078 1.146 2.232 1.00 0.00 C ATOM 0 H ILE A 36 7.408 -3.577 1.158 1.00 0.00 H new ATOM 0 HA ILE A 36 9.113 -1.746 -0.346 1.00 0.00 H new ATOM 0 HB ILE A 36 7.211 -1.197 1.314 1.00 0.00 H new ATOM 0 HG12 ILE A 36 9.929 0.100 1.842 1.00 0.00 H new ATOM 0 HG13 ILE A 36 8.977 0.417 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 36 7.903 -1.064 3.690 1.00 0.00 H new ATOM 0 HG22 ILE A 36 7.944 -2.744 3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 36 9.458 -1.826 3.280 1.00 0.00 H new ATOM 0 HD11 ILE A 36 8.536 2.131 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 36 7.068 1.179 1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 36 8.036 0.857 3.282 1.00 0.00 H new ATOM 585 N GLN A 37 10.365 -3.620 2.032 1.00 0.00 N ATOM 586 CA GLN A 37 11.663 -4.055 2.623 1.00 0.00 C ATOM 587 C GLN A 37 12.696 -4.234 1.508 1.00 0.00 C ATOM 588 O GLN A 37 13.871 -3.989 1.692 1.00 0.00 O ATOM 589 CB GLN A 37 11.472 -5.384 3.359 1.00 0.00 C ATOM 590 CG GLN A 37 12.830 -5.899 3.842 1.00 0.00 C ATOM 591 CD GLN A 37 12.630 -7.165 4.676 1.00 0.00 C ATOM 592 OE1 GLN A 37 12.986 -8.247 4.254 1.00 0.00 O ATOM 593 NE2 GLN A 37 12.072 -7.075 5.853 1.00 0.00 N ATOM 0 H GLN A 37 9.549 -4.151 2.338 1.00 0.00 H new ATOM 0 HA GLN A 37 12.012 -3.299 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 37 10.800 -5.249 4.206 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.008 -6.115 2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.474 -6.111 2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 37 13.330 -5.134 4.437 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.773 -6.167 6.208 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.935 -7.913 6.418 1.00 0.00 H new ATOM 602 N LYS A 38 12.266 -4.662 0.353 1.00 0.00 N ATOM 603 CA LYS A 38 13.222 -4.858 -0.773 1.00 0.00 C ATOM 604 C LYS A 38 12.532 -5.635 -1.897 1.00 0.00 C ATOM 605 O LYS A 38 12.979 -6.698 -2.280 1.00 0.00 O ATOM 606 CB LYS A 38 14.438 -5.645 -0.279 1.00 0.00 C ATOM 607 CG LYS A 38 15.706 -4.821 -0.507 1.00 0.00 C ATOM 608 CD LYS A 38 16.376 -5.262 -1.810 1.00 0.00 C ATOM 609 CE LYS A 38 17.871 -4.940 -1.751 1.00 0.00 C ATOM 610 NZ LYS A 38 18.626 -6.155 -1.333 1.00 0.00 N ATOM 0 H LYS A 38 11.294 -4.885 0.140 1.00 0.00 H new ATOM 0 HA LYS A 38 13.547 -3.887 -1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 38 14.328 -5.877 0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.509 -6.595 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.459 -3.760 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.393 -4.952 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.229 -6.331 -1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.917 -4.753 -2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 38 18.219 -4.600 -2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 38 18.051 -4.127 -1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.642 -5.936 -1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.300 -6.460 -0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.463 -6.918 -2.020 1.00 0.00 H new HETATM 624 N NH2 A 39 11.453 -5.146 -2.445 1.00 0.00 N TER 627 NH2 A 39